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结构引导的药物重用和动态模拟揭示了波旁病毒的抗病毒候选者

Israr Hussain¹, Itazaz Ul Haq¹, Muhammad Rahiyab¹

¹Centre for Biotechnology and Microbiology, University of Swat, Mingora, 19200 Pakistan.

In silico pharmacology

|October 20, 2025

概括

这项研究通过对BRBV糖蛋白进行虚拟选,确定了潜在的波旁病毒 (BRBV) 治疗方法. 里米格潘特,迪希德罗尔戈康林,阿瓦普利提尼布和三醇胺衍生物显示出作为BRBV抑制剂的前景.

科学领域:

病毒学病毒学
药物发现药物发现药物发现
计算化学的计算化学

背景情况:

波旁病毒 (BRBV) 是一种危险的传播病原体,目前没有治疗方法或疫苗.
病毒葡萄糖蛋白对于BRBV宿主细胞进入至关重要,也是抗病毒发展的目标.

研究的目的:

通过基于结构的药物重新定位和虚拟查,识别针对BRBV的潜在治疗候选者.
针对BRBV糖蛋白来抑制病毒的进入和复制.

主要方法:

为药物开发验证了BRBV糖蛋白结构 (PDB ID: 5ZKX).
对FDA批准的自然化合物库和天然化合物库进行虚拟选,以对抗糖蛋白的结合口袋.
顶级候选者的预测药理动力学 (ADMET) 和毒性概况.
通过分子动力学 (MD) 模拟来评估复杂稳定性.

主要成果:

确定了Rimegepant,Dihydroergocornine,Avapritinib和一个三乙胺衍生物作为高亲和度BRBV糖蛋白抑制剂.
最好的候选人表现出有利的药物相似性,ADMET特性,以及低至中等的急性毒性.
MD模拟证实了连接体-蛋白质复合物的稳定性.

结论:

里米格潘特,二甲基康林,阿瓦普利提尼布和三乙胺衍生物是对抗BRBV的有前途的治疗药物.
需要进一步的体外和体内研究来验证这些化合物用于治疗波旁病毒感染.

关键词:

美国食品和药物管理局批准的药物.葡萄糖蛋白质是一种糖蛋白质.分子对接是分子对接.天然化合物是一种自然化合物.药理动力学. 药理动力学.虚拟选是一个虚拟的选.

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